4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine

C16H21FN2S3 — CID 143227354

IUPAC4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine
SMILESC=S(Cc1csc(NSc2cccc(F)c2C)n1)C(C)(C)C
InChIInChI=1S/C16H21FN2S3/c1-11-13(17)7-6-8-14(11)21-19-15-18-12(9-20-15)10-22(5)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19)
InChIKeyZQKQKEBLONCJIC-UHFFFAOYSA-N
MW356.56 g/mol
LogP5.71
Rot. Bonds5

About 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine

4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine (PubChem CID 143227354) has the molecular formula C16H21FN2S3 and a molecular weight of 356.56 g/mol. Its IUPAC name is 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine
PubChem CID143227354
Molecular FormulaC16H21FN2S3
Molecular Weight356.56 g/mol
Exact Mass356.09
IUPAC Name4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine
SMILESC=S(Cc1csc(NSc2cccc(F)c2C)n1)C(C)(C)C
InChIInChI=1S/C16H21FN2S3/c1-11-13(17)7-6-8-14(11)21-19-15-18-12(9-20-15)10-22(5)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19)
InChIKeyZQKQKEBLONCJIC-UHFFFAOYSA-N
XLogP5.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine (CID 143227354) is 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine is C=S(Cc1csc(NSc2cccc(F)c2C)n1)C(C)(C)C.
What is the InChIKey of 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine?
The InChIKey is ZQKQKEBLONCJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S3/c1-11-13(17)7-6-8-14(11)21-19-15-18-12(9-20-15)10-22(5)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19).
What are the key properties of 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine?
4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine has a molecular weight of 356.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(methylidene)-λ4-sulfanyl]methyl]-N-(3-fluoro-2-methylphenyl)sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 143227354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).